<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">
<DIV>Hi all,</DIV>
<DIV> </DIV>
<DIV>I am using gromacs 3.3.3, and have a specbond definition:</DIV>
<DIV>CHU C3 2 CHV C4 2 0.2 CHU CHV</DIV>
<DIV>This is recognised but not built:</DIV>
<DIV>7 out of 7 lines of specbond.dat converted successfully<BR>Special Atom Distance matrix:<BR> CHU5<BR> C341<BR> CHV9 C472 0.134<BR>N-terminus: NH3+<BR>C-terminus: COO-<BR>Now there are 13 residues with 123 atoms<BR>Making bonds...<BR>Opening library file /home/users/ghermitage/gromacs/3.3.3/top/aminoacids.dat<BR>Number of bonds was 121, now 121</DIV>
<DIV> </DIV>
<DIV>.top:</DIV>
<DIV>[ atoms ]</DIV>
<DIV>48 CH1 5 CHU C3 24 0 13.019 ; qtot -1.008</DIV>
<DIV>83 CH1 9 CHV C4 42 0 13.019 ; qtot -2.016</DIV>
<DIV> </DIV>
<DIV>Indeed, the bond is not built. No bond connecting the two atoms appears in [ bonds ]</DIV>
<DIV> </DIV>
<DIV>What to do?</DIV>
<DIV>Thanks.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>From ffgmx.rtp:</DIV>
<DIV>[ CHU ] </DIV>
<DIV>[ atoms ]</DIV>
<DIV> O O -0.669 1 <BR> C C 0.380 1 <BR> CA CH1 0.169 1<BR> N NL 0.681 1<BR> H H 0.004 1<BR> CB CH2 0.299 1<BR> OG OA -0.171 1<BR> C1 CH2
0.299 1<BR> C3 CH1 0.000 2</DIV>
<DIV>[ bonds ]</DIV>
<DIV> C O <BR> CA C <BR> CA N <BR> CA CB <BR> N H <BR> CB OG <BR> C1 OG <BR> C1 C3 </DIV>
<DIV><BR>[ CHV ] </DIV>
<DIV>[ atoms ]</DIV>
<DIV> O O -0.669 1 <BR> C C 0.380 1 <BR> CA CH1 0.169 1 <BR> N NL 0.681 1 <BR> H H 0.004 1 <BR> CB CH2 0.299 1 <BR> OG OA -0.171 1 <BR>
C2 CH2 0..299 1 <BR> C4 CH1 0.000 2 </DIV>
<DIV>[ bonds ]</DIV>
<DIV> C O <BR> CA C <BR> CA N <BR> CA CB <BR> N H <BR> CB OG <BR> C2 OG <BR> C2 C4 </DIV></DIV></div><br>
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